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Bug #1387

Wrong return value in topsort.c

Added by Manuel Luitz over 3 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Function gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
in src/gmxlib/topsort.c returns always true. I think the correct return
statement should be

return (bPert ? ilsortUNKNOWN : ilsortNO_FE);

instead. Please comment.

Associated revisions

Revision 99f228b0 (diff)
Added by Berk Hess over 3 years ago

Fixed return value of gmx_mtop_bondeds_free_energy

The return value was always true, which was harmless, since it
could only cause a small performance hit of useless sorting.

Fixes #1387

Change-Id: I088a3747ddb3517fbb5e416b791bd542bd49fed2

History

#1 Updated by Manuel Luitz over 3 years ago

Typo,

return bPert;

should be the correct return statement

#2 Updated by Mark Abraham over 3 years ago

  • Category set to mdrun
  • Status changed from New to Accepted
  • Assignee set to Berk Hess
  • Target version changed from 4.6.x to 4.6.5

#3 Updated by Berk Hess over 3 years ago

  • Status changed from Accepted to Fix uploaded
  • Priority changed from High to Normal

I uploaded the fix to gerrit.
But this was a harmless issue, since it only caused systems with free-energy on, but no perturbed bondeds to sort the bondeds, without any effect on the order, only a little effect on performance.

#4 Updated by Berk Hess over 3 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#5 Updated by Mark Abraham over 3 years ago

  • Status changed from Resolved to Closed

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